Curvature dependence of hydrophobic hydration dynamics

R. Gregor Weiß, Matthias Heyden, Joachim Dzubiella

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

We investigate the solute curvature dependence of water dynamics in the vicinity of hydrophobic spherical solutes using molecular dynamics simulations. For both the lateral and perpendicular diffusivity, as well as for H-bond kinetics of water in the first hydration shell, we find a nonmonotonic solute-size dependence, exhibiting extrema close to the well-known structural crossover length scale for hydrophobic hydration. Additionally, we find an apparent anomalous diffusion for water moving parallel to the surface of small solutes, which, however, can be explained by topology effects. Our findings regarding the intimate connection between solute curvature and water dynamics has implications for our understanding of hydration dynamics at heterogeneous biomolecular surfaces.

Original languageEnglish (US)
Article number187802
JournalPhysical Review Letters
Volume114
Issue number18
DOIs
StatePublished - May 5 2015
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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